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All results from a given calculation for CH3NH2 (methyl amine)

using model chemistry: MP2=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-95.582848
Energy at 298.15K 
HF Energy-95.231251
Nuclear repulsion energy42.047763
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3563 3374 0.95 94.63 0.13 0.23
2 A' 3138 2972 39.16 83.26 0.38 0.55
3 A' 3036 2875 80.42 128.70 0.12 0.22
4 A' 1751 1659 36.36 6.49 0.75 0.86
5 A' 1543 1461 7.83 15.84 0.70 0.82
6 A' 1501 1422 1.58 5.09 0.70 0.82
7 A' 1214 1150 12.45 2.73 0.49 0.66
8 A' 1098 1040 8.55 9.12 0.28 0.44
9 A' 911 863 179.44 2.77 0.64 0.78
10 A" 3658 3464 0.10 57.38 0.75 0.86
11 A" 3181 3013 31.52 68.02 0.75 0.86
12 A" 1563 1480 4.42 15.92 0.75 0.86
13 A" 1394 1320 0.12 2.95 0.75 0.86
14 A" 1000 947 0.01 0.23 0.75 0.86
15 A" 341 323 45.69 1.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 14445.0 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 13680.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-311G*
ABC
3.45576 0.76232 0.73273

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.704 0.000
N2 0.050 -0.759 0.000
H3 -0.943 1.172 0.000
H4 0.591 1.060 0.878
H5 0.591 1.060 -0.878
H6 -0.446 -1.101 -0.813
H7 -0.446 -1.101 0.813

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46261.09861.09111.09112.04032.0403
N21.46262.17182.09072.09071.01151.0115
H31.09862.17181.77161.77162.46492.4649
H41.09112.09071.77161.75632.93292.3973
H51.09112.09071.77161.75632.39732.9329
H62.04031.01152.46492.93292.39731.6253
H72.04031.01152.46492.39732.93291.6253

picture of methyl amine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H6 109.762 C1 N2 H7 109.762
N2 C1 H3 115.247 N2 C1 H4 109.044
N2 C1 H5 109.044 H3 C1 H4 108.010
H3 C1 H5 108.010 H4 C1 H5 107.196
H6 N2 H7 106.908
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability